[4-[[4-(dimethylamino)phenyl]-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]phenyl]-trimethylazanium dichloride

C26H33Cl2N3 — CID 6727

IUPAC[4-[[4-(dimethylamino)phenyl]-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]phenyl]-trimethylazanium dichloride
SMILESCN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc([N+](C)(C)C)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C26H33N3.2ClH/c1-27(2)23-14-8-20(9-15-23)26(21-10-16-24(17-11-21)28(3)4)22-12-18-25(19-13-22)29(5,6)7;;/h8-19H,1-7H3;2*1H/q+2;;/p-2
InChIKeyDWCZIOOZPIDHAB-UHFFFAOYSA-L
MW458.48 g/mol
LogP-1.40
Rot. Bonds4

About [4-[[4-(dimethylamino)phenyl]-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]phenyl]-trimethylazanium dichloride

[4-[[4-(dimethylamino)phenyl]-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]phenyl]-trimethylazanium dichloride (PubChem CID 6727) has the molecular formula C26H33Cl2N3 and a molecular weight of 458.48 g/mol. Its IUPAC name is [4-[[4-(dimethylamino)phenyl]-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]phenyl]-trimethylazanium dichloride.

Molecular Properties

Compound Name[4-[[4-(dimethylamino)phenyl]-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]phenyl]-trimethylazanium dichloride
PubChem CID6727
Molecular FormulaC26H33Cl2N3
Molecular Weight458.48 g/mol
Exact Mass457.21
IUPAC Name[4-[[4-(dimethylamino)phenyl]-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]phenyl]-trimethylazanium dichloride
SMILESCN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc([N+](C)(C)C)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C26H33N3.2ClH/c1-27(2)23-14-8-20(9-15-23)26(21-10-16-24(17-11-21)28(3)4)22-12-18-25(19-13-22)29(5,6)7;;/h8-19H,1-7H3;2*1H/q+2;;/p-2
InChIKeyDWCZIOOZPIDHAB-UHFFFAOYSA-L
XLogP-1.40
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 5-1.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-(dimethylamino)phenyl]-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]phenyl]-trimethylazanium dichloride?
The IUPAC name of [4-[[4-(dimethylamino)phenyl]-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]phenyl]-trimethylazanium dichloride (CID 6727) is [4-[[4-(dimethylamino)phenyl]-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]phenyl]-trimethylazanium dichloride.
What is the SMILES notation for [4-[[4-(dimethylamino)phenyl]-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]phenyl]-trimethylazanium dichloride?
The canonical SMILES for [4-[[4-(dimethylamino)phenyl]-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]phenyl]-trimethylazanium dichloride is CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc([N+](C)(C)C)cc2)cc1.[Cl-].[Cl-].
What is the InChIKey of [4-[[4-(dimethylamino)phenyl]-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]phenyl]-trimethylazanium dichloride?
The InChIKey is DWCZIOOZPIDHAB-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H33N3.2ClH/c1-27(2)23-14-8-20(9-15-23)26(21-10-16-24(17-11-21)28(3)4)22-12-18-25(19-13-22)29(5,6)7;;/h8-19H,1-7H3;2*1H/q+2;;/p-2.
What are the key properties of [4-[[4-(dimethylamino)phenyl]-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]phenyl]-trimethylazanium dichloride?
[4-[[4-(dimethylamino)phenyl]-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]phenyl]-trimethylazanium dichloride has a molecular weight of 458.48 g/mol, XLogP of -1.40, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(dimethylamino)phenyl]-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]phenyl]-trimethylazanium dichloride is sourced from PubChem (CID 6727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).